Abstract
Abstract Iridium-based double perovskite oxides (DPO) provide a rich variety of multifunctional properties and technological applications due to their entangled spin-orbit coupling (SOC) state. Here, we theoretically investigated the electronic and magnetic properties of newly discovered Lu2NiIrO6 DPO, in which both the electron correlation and the SOC play vital roles. Our results revealed that a strong antiferromagnetic superexchange interaction between Ni and Ir ions results in a ferrimagnetic ordering. Interestingly, the computed Curi temperature of 225 K is very close to the experimentally observed value of 207 K [Inorg. Chem. 58, 397 (2019)]. Moreover, the system exhibits a Mott-insulating (energy gap mainly exists between 5d-orbitals of Ir ion) behavior with an energy gap of 0.20/0.26 eV with/without SOC. The calculated total magnetic moments are 0.95 and 1.04 μ B /f.u. with and without SOC, respectively, which mainly arises from Ni ion and inclusion of SOC induced a substantial orbital moment of − 0.45 μ B /Ir. A combination of low/high energy band gap in the spin-majority/minority channel and substantial spin(orbital) moment makes the system an appealing candidate for spintronic applications.
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